# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ysa084_hplc2_02-2_TL-Me
_database_code_depnum_ccdc_archive 'CCDC 1952540'
loop_
_audit_author_name
_audit_author_address
'Shoko Kikkawa'
;Toho University
Japan
;
_audit_update_record             
;
2019-09-10 deposited with the CCDC.	2019-10-22 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C87 H79 N6 O7'
_chemical_formula_moiety         'C87 H79 N6 O7'
_chemical_formula_weight         1320.62
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
_space_group_IT_number           14
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 -1/2+X,-1/2-Y,-1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   14.89204(7)
_cell_length_b                   17.25623(10)
_cell_length_c                   28.41877(13)
_cell_angle_alpha                90.0000
_cell_angle_beta                 98.1145(4)
_cell_angle_gamma                90.0000
_cell_volume                     7229.95(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    64579
_cell_measurement_theta_min      2.99
_cell_measurement_theta_max      73.08
_cell_measurement_temperature    103
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.040
_exptl_crystal_density_diffrn    1.213
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2796.00
_exptl_absorpt_coefficient_mu    0.612
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.741
_exptl_absorpt_correction_T_max  0.976

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      103
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.811
_diffrn_reflns_number            142071
_diffrn_reflns_av_unetI/netI     0.0183
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_theta_max         68.249
_diffrn_reflns_theta_min         3.004
_diffrn_reflns_theta_full        67.687
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             13221
_reflns_number_gt                11552
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0720
_refine_ls_R_factor_gt           0.0654
_refine_ls_wR_factor_ref         0.1884
_refine_ls_wR_factor_gt          0.1818
_refine_ls_number_restraints     126
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         13221
_refine_ls_number_parameters     1060
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1048P)²+5.7324P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         0.76
_refine_diff_density_min         -0.44
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0311 0.0180
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0492 0.0322
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O13 O 0.44347(11) 0.42100(9) 0.44422(5) 0.0398(4) Uani 1 1 d . . . . .
O37 O 0.62219(10) 0.05224(9) 0.51392(5) 0.0382(3) Uani 1 1 d . . . . .
O1 O 0.70084(11) 0.68114(9) 0.86561(6) 0.0431(4) Uani 1 1 d . . . . .
O49 O 0.42320(11) 0.38408(11) 0.97725(5) 0.0445(4) Uani 1 1 d . . . . .
O61 O 0.14381(10) 0.17740(11) 0.54930(7) 0.0519(4) Uani 1 1 d . . . . .
O25 O 0.86765(12) 0.27638(12) 0.94086(6) 0.0558(5) Uani 1 1 d . . . . .
N6 N 0.64451(12) 0.18243(10) 0.51789(6) 0.0322(4) Uani 1 1 d . . . . .
N8 N 0.85162(12) 0.38302(11) 0.89410(6) 0.0342(4) Uani 1 1 d . . . . .
N9 N 0.35728(12) 0.42167(11) 0.50417(6) 0.0367(4) Uani 1 1 d . . . . .
N10 N 0.50193(13) 0.29373(11) 0.94127(6) 0.0364(4) Uani 1 1 d . . . . .
N11 N 0.58299(12) 0.61022(11) 0.88469(6) 0.0353(4) Uani 1 1 d . . . . .
N12 N 0.28223(12) 0.12219(12) 0.55918(7) 0.0411(4) Uani 1 1 d . . . . .
C1 C 0.66149(14) 0.61848(13) 0.86648(7) 0.0326(4) Uani 1 1 d . . . . .
C2 C 0.70164(13) 0.54664(12) 0.84817(7) 0.0313(4) Uani 1 1 d . . . . .
C3 C 0.75397(13) 0.49723(13) 0.87975(7) 0.0318(4) Uani 1 1 d . . . . .
H3 H 0.761893 0.507365 0.912939 0.038 Uiso 1 1 calc R U . . .
C4 C 0.79433(13) 0.43308(12) 0.86211(7) 0.0322(4) Uani 1 1 d . . . . .
C5 C 0.78203(14) 0.41723(12) 0.81372(7) 0.0326(4) Uani 1 1 d . . . . .
H5 H 0.811650 0.373926 0.802138 0.039 Uiso 1 1 calc R U . . .
C6 C 0.72644(13) 0.46443(12) 0.78189(7) 0.0319(4) Uani 1 1 d . . . . .
C7 C 0.68886(14) 0.53039(12) 0.79948(7) 0.0324(4) Uani 1 1 d . . . . .
H7 H 0.654042 0.564842 0.778105 0.039 Uiso 1 1 calc R U . . .
C8 C 0.70361(14) 0.44102(12) 0.73131(7) 0.0318(4) Uani 1 1 d . . . . .
C9A C 0.70120(18) 0.36158(16) 0.72046(9) 0.0337(6) Uani 0.781(2) 1 d . . P A 1
H9A H 0.717476 0.324766 0.745045 0.040 Uiso 0.781(2) 1 calc R U P A 1
C10A C 0.6791(2) 0.49315(16) 0.69526(9) 0.0361(6) Uani 0.781(2) 1 d . . P A 1
H10A H 0.680572 0.547062 0.702098 0.043 Uiso 0.781(2) 1 calc R U P A 1
C9B C 0.7639(7) 0.4053(6) 0.7038(3) 0.036(2) Uani 0.219(2) 1 d . . P A 2
H9B H 0.825385 0.398012 0.717377 0.044 Uiso 0.219(2) 1 calc R U P A 2
C10B C 0.6154(7) 0.4578(6) 0.7060(3) 0.035(2) Uani 0.219(2) 1 d . . P A 2
H10B H 0.574161 0.487356 0.721294 0.042 Uiso 0.219(2) 1 calc R U P A 2
C11 C 0.94593(15) 0.40865(15) 0.90887(8) 0.0420(5) Uani 1 1 d . . . . .
H11A H 0.977013 0.371076 0.931974 0.050 Uiso 1 1 calc R U . . .
H11B H 0.945528 0.459529 0.924932 0.050 Uiso 1 1 calc R U . . .
C12 C 0.99805(19) 0.4156(3) 0.86702(11) 0.0744(10) Uani 1 1 d . . . . .
H12A H 0.995044 0.366317 0.849718 0.112 Uiso 1 1 calc R U . . .
H12B H 1.061530 0.428197 0.878503 0.112 Uiso 1 1 calc R U . . .
H12C H 0.971320 0.456741 0.845742 0.112 Uiso 1 1 calc R U . . .
C13 C 0.43299(15) 0.40290(12) 0.48500(7) 0.0328(4) Uani 1 1 d . . . . .
C14 C 0.50731(14) 0.36239(12) 0.51687(7) 0.0312(4) Uani 1 1 d . . . . .
C15 C 0.54187(14) 0.29281(12) 0.50198(7) 0.0316(4) Uani 1 1 d . . . . .
H15 H 0.517286 0.270186 0.472481 0.038 Uiso 1 1 calc R U . . .
C16 C 0.61262(14) 0.25729(12) 0.53094(7) 0.0308(4) Uani 1 1 d . . . . .
C17 C 0.65122(14) 0.29084(12) 0.57336(7) 0.0311(4) Uani 1 1 d . . . . .
H17 H 0.701885 0.266959 0.591820 0.037 Uiso 1 1 calc R U . . .
C18 C 0.61596(14) 0.35945(12) 0.58899(7) 0.0302(4) Uani 1 1 d . . . . .
C19 C 0.54373(14) 0.39536(12) 0.56006(7) 0.0313(4) Uani 1 1 d . . . . .
H19 H 0.519505 0.442562 0.570015 0.038 Uiso 1 1 calc R U . . .
C20 C 0.64945(14) 0.38998(12) 0.63718(7) 0.0316(4) Uani 1 1 d . . . . .
C21A C 0.6521(2) 0.46822(16) 0.64895(9) 0.0353(6) Uani 0.781(2) 1 d . . P A 1
H21A H 0.635113 0.505517 0.624741 0.042 Uiso 0.781(2) 1 calc R U P A 1
C22A C 0.67537(18) 0.33646(16) 0.67439(9) 0.0334(6) Uani 0.781(2) 1 d . . P A 1
H22A H 0.674998 0.282559 0.667575 0.040 Uiso 0.781(2) 1 calc R U P A 1
C21B C 0.5885(7) 0.4323(6) 0.6599(3) 0.036(2) Uani 0.219(2) 1 d . . P A 2
H21B H 0.529437 0.443554 0.644118 0.043 Uiso 0.219(2) 1 calc R U P A 2
C22B C 0.7364(7) 0.3803(6) 0.6573(3) 0.035(2) Uani 0.219(2) 1 d . . P A 2
H22B H 0.778804 0.356539 0.639856 0.042 Uiso 0.219(2) 1 calc R U P A 2
C23 C 0.72554(15) 0.17976(14) 0.49338(8) 0.0383(5) Uani 1 1 d . . . . .
H23A H 0.749040 0.126040 0.494241 0.046 Uiso 1 1 calc R U . . .
H23B H 0.773329 0.213186 0.510590 0.046 Uiso 1 1 calc R U . . .
C24 C 0.7059(2) 0.2061(2) 0.44251(10) 0.0699(9) Uani 1 1 d . . . . .
H24A H 0.661268 0.171349 0.424825 0.105 Uiso 1 1 calc R U . . .
H24B H 0.761993 0.205255 0.428172 0.105 Uiso 1 1 calc R U . . .
H24C H 0.681620 0.258997 0.441403 0.105 Uiso 1 1 calc R U . . .
C25 C 0.82041(14) 0.31757(13) 0.91198(7) 0.0349(5) Uani 1 1 d . . . . .
C26 C 0.72365(14) 0.29454(13) 0.89554(7) 0.0334(4) Uani 1 1 d . . . . .
C27 C 0.65841(15) 0.30575(13) 0.92525(7) 0.0346(5) Uani 1 1 d . . . . .
H27 H 0.673911 0.330633 0.955112 0.042 Uiso 1 1 calc R U . . .
C28 C 0.57014(15) 0.28028(13) 0.91098(7) 0.0339(4) Uani 1 1 d . . . . .
C29 C 0.54742(15) 0.24330(13) 0.86759(7) 0.0354(5) Uani 1 1 d . . . . .
H29 H 0.487428 0.224577 0.858717 0.042 Uiso 1 1 calc R U . . .
C30 C 0.61158(14) 0.23333(13) 0.83692(7) 0.0334(4) Uani 1 1 d . . . . .
C31 C 0.70076(14) 0.25789(13) 0.85184(7) 0.0340(4) Uani 1 1 d . . . . .
H31 H 0.746018 0.249469 0.831947 0.041 Uiso 1 1 calc R U . . .
C32 C 0.58402(15) 0.20444(13) 0.78771(7) 0.0358(5) Uani 1 1 d . . . . .
C33A C 0.50109(18) 0.23470(18) 0.76191(9) 0.0377(6) Uani 0.781(2) 1 d . . P A 1
H33A H 0.464563 0.268879 0.777302 0.045 Uiso 0.781(2) 1 calc R U P A 1
C34A C 0.63321(18) 0.15585(17) 0.76388(9) 0.0356(6) Uani 0.781(2) 1 d . . P A 1
H34A H 0.688159 0.135146 0.780053 0.043 Uiso 0.781(2) 1 calc R U P A 1
C34B C 0.5253(6) 0.1463(5) 0.7783(3) 0.039(2) Uani 0.219(2) 1 d . . P A 2
H34B H 0.499721 0.122614 0.803486 0.047 Uiso 0.219(2) 1 calc R U P A 2
C33B C 0.6345(6) 0.2314(6) 0.7529(3) 0.035(2) Uani 0.219(2) 1 d . . P A 2
H33B H 0.685371 0.264435 0.761097 0.042 Uiso 0.219(2) 1 calc R U P A 2
C35 C 0.48901(18) 0.23303(14) 0.97648(8) 0.0436(5) Uani 1 1 d . . . . .
H35A H 0.451008 0.254006 0.999407 0.052 Uiso 1 1 calc R U . . .
H35B H 0.548720 0.219030 0.994382 0.052 Uiso 1 1 calc R U . . .
C36 C 0.4451(3) 0.16178(19) 0.95389(11) 0.0731(9) Uani 1 1 d . . . . .
H36A H 0.387620 0.175766 0.934511 0.110 Uiso 1 1 calc R U . . .
H36B H 0.433380 0.125149 0.978674 0.110 Uiso 1 1 calc R U . . .
H36C H 0.485370 0.137691 0.933677 0.110 Uiso 1 1 calc R U . . .
C37 C 0.60223(13) 0.11634(12) 0.52828(6) 0.0298(4) Uani 1 1 d . . . . .
C38 C 0.53190(13) 0.12443(11) 0.56115(7) 0.0293(4) Uani 1 1 d . . . . .
C39 C 0.43986(14) 0.11810(12) 0.54440(7) 0.0326(4) Uani 1 1 d . . . . .
H39 H 0.419839 0.108200 0.511718 0.039 Uiso 1 1 calc R U . . .
C40 C 0.37777(14) 0.12643(13) 0.57604(8) 0.0361(5) Uani 1 1 d . . . . .
C41 C 0.40696(14) 0.13764(13) 0.62412(8) 0.0372(5) Uani 1 1 d . . . . .
H41 H 0.363621 0.140901 0.645567 0.045 Uiso 1 1 calc R U . . .
C42 C 0.49916(14) 0.14421(13) 0.64138(7) 0.0335(4) Uani 1 1 d . . . . .
C43 C 0.56139(14) 0.13744(12) 0.60933(7) 0.0303(4) Uani 1 1 d . . . . .
H43 H 0.624456 0.141713 0.620355 0.036 Uiso 1 1 calc R U . . .
C44 C 0.52877(14) 0.16209(13) 0.69219(7) 0.0358(5) Uani 1 1 d . . . . .
C45A C 0.60647(18) 0.13517(16) 0.71679(9) 0.0343(6) Uani 0.781(2) 1 d . . P A 1
H45A H 0.643720 0.101337 0.701592 0.041 Uiso 0.781(2) 1 calc R U P A 1
C46A C 0.47437(18) 0.21447(18) 0.71511(9) 0.0372(6) Uani 0.781(2) 1 d . . P A 1
H46A H 0.420123 0.235196 0.698168 0.045 Uiso 0.781(2) 1 calc R U P A 1
C45B C 0.5012(6) 0.1200(6) 0.7325(3) 0.038(2) Uani 0.219(2) 1 d . . P A 2
H45B H 0.466209 0.074016 0.727055 0.045 Uiso 0.219(2) 1 calc R U P A 2
C46B C 0.6079(6) 0.2085(6) 0.7060(3) 0.034(2) Uani 0.219(2) 1 d . . P A 2
H46B H 0.643385 0.224114 0.682387 0.041 Uiso 0.219(2) 1 calc R U P A 2
C47 C 0.24373(16) 0.04387(16) 0.54948(10) 0.0509(6) Uani 1 1 d . . . . .
H47A H 0.283115 0.013987 0.530785 0.061 Uiso 1 1 calc R U . . .
H47B H 0.183013 0.048251 0.530349 0.061 Uiso 1 1 calc R U . . .
C48 C 0.2358(2) 0.00166(18) 0.59480(12) 0.0641(8) Uani 1 1 d . . . . .
H48A H 0.295356 -0.000378 0.614484 0.096 Uiso 1 1 calc R U . . .
H48B H 0.214051 -0.051172 0.587476 0.096 Uiso 1 1 calc R U . . .
H48C H 0.192852 0.028923 0.612077 0.096 Uiso 1 1 calc R U . . .
C49 C 0.46574(14) 0.36548(14) 0.94515(7) 0.0351(5) Uani 1 1 d . . . . .
C50 C 0.47597(14) 0.42100(13) 0.90530(7) 0.0339(4) Uani 1 1 d . . . . .
C51 C 0.52230(14) 0.49061(14) 0.91468(7) 0.0347(5) Uani 1 1 d . . . . .
H51 H 0.547782 0.503751 0.946215 0.042 Uiso 1 1 calc R U . . .
C52 C 0.53068(14) 0.54048(13) 0.87728(7) 0.0342(4) Uani 1 1 d . . . . .
C53 C 0.48890(14) 0.52330(13) 0.83140(7) 0.0351(5) Uani 1 1 d . . . . .
H53 H 0.492483 0.559376 0.806481 0.042 Uiso 1 1 calc R U . . .
C54 C 0.44203(14) 0.45406(13) 0.82162(7) 0.0351(5) Uani 1 1 d . . . . .
C55 C 0.43636(14) 0.40314(14) 0.85900(7) 0.0349(5) Uani 1 1 d . . . . .
H55 H 0.405037 0.355413 0.852990 0.042 Uiso 1 1 calc R U . . .
C56 C 0.40453(15) 0.43391(14) 0.77173(7) 0.0368(5) Uani 1 1 d . . . . .
C57A C 0.4534(2) 0.45395(18) 0.73567(9) 0.0384(6) Uani 0.781(2) 1 d . . P A 1
H57A H 0.508229 0.482360 0.743051 0.046 Uiso 0.781(2) 1 calc R U P A 1
C58A C 0.32011(19) 0.39807(19) 0.75964(10) 0.0401(7) Uani 0.781(2) 1 d . . P A
1
H58A H 0.283226 0.387561 0.783574 0.048 Uiso 0.781(2) 1 calc R U P A 1
C57B C 0.3740(6) 0.4801(6) 0.7368(3) 0.035(2) Uani 0.219(2) 1 d . . P A 2
H57B H 0.372281 0.533943 0.743690 0.042 Uiso 0.219(2) 1 calc R U P A 2
C58B C 0.4152(6) 0.3484(6) 0.7570(3) 0.034(2) Uani 0.219(2) 1 d . . P A 2
H58B H 0.442589 0.311688 0.779469 0.040 Uiso 0.219(2) 1 calc R U P A 2
C59 C 0.54102(16) 0.67741(14) 0.90521(8) 0.0415(5) Uani 1 1 d . . . . .
H59A H 0.588986 0.714691 0.917801 0.050 Uiso 1 1 calc R U . . .
H59B H 0.510508 0.659757 0.932078 0.050 Uiso 1 1 calc R U . . .
C60 C 0.4724(2) 0.71789(18) 0.86881(10) 0.0610(7) Uani 1 1 d . . . . .
H60A H 0.503428 0.739751 0.843648 0.091 Uiso 1 1 calc R U . . .
H60B H 0.442858 0.759583 0.884320 0.091 Uiso 1 1 calc R U . . .
H60C H 0.426658 0.680465 0.854970 0.091 Uiso 1 1 calc R U . . .
C61 C 0.22638(14) 0.18290(14) 0.55993(7) 0.0361(5) Uani 1 1 d . . . . .
C62 C 0.26865(13) 0.26116(14) 0.57112(7) 0.0353(5) Uani 1 1 d . . . . .
C63 C 0.29678(14) 0.30362(13) 0.53434(7) 0.0351(5) Uani 1 1 d . . . . .
H63 H 0.292378 0.282137 0.503320 0.042 Uiso 1 1 calc R U . . .
C64 C 0.33135(14) 0.37761(13) 0.54326(7) 0.0350(5) Uani 1 1 d . . . . .
C65 C 0.34097(15) 0.40858(14) 0.58877(7) 0.0375(5) Uani 1 1 d . . . . .
H65 H 0.363559 0.459746 0.594300 0.045 Uiso 1 1 calc R U . . .
C66 C 0.31745(14) 0.36454(14) 0.62652(7) 0.0382(5) Uani 1 1 d . . . . .
C67 C 0.27840(14) 0.29207(14) 0.61685(7) 0.0381(5) Uani 1 1 d . . . . .
H67 H 0.258057 0.263208 0.641785 0.046 Uiso 1 1 calc R U . . .
C68 C 0.34257(15) 0.39147(15) 0.67647(7) 0.0403(5) Uani 1 1 d . . . . .
C68A C 0.29008(19) 0.37780(19) 0.71268(10) 0.0411(7) Uani 0.781(2) 1 d . . P A
1
H69A H 0.232330 0.354015 0.705014 0.049 Uiso 0.781(2) 1 calc R U P A 1
C70A C 0.4239(2) 0.43336(18) 0.68908(9) 0.0391(7) Uani 0.781(2) 1 d . . P A 1
H70A H 0.459014 0.447661 0.665025 0.047 Uiso 0.781(2) 1 calc R U P A 1
C69B C 0.3842(6) 0.3255(6) 0.7104(3) 0.034(2) Uani 0.219(2) 1 d . . P A 2
H69B H 0.388244 0.273435 0.699983 0.040 Uiso 0.219(2) 1 calc R U P A 2
C70B C 0.3433(7) 0.4568(6) 0.6897(3) 0.036(2) Uani 0.219(2) 1 d . . P A 2
H70B H 0.321979 0.495634 0.667206 0.044 Uiso 0.219(2) 1 calc R U P A 2
C71 C 0.28430(17) 0.46601(15) 0.47524(8) 0.0438(5) Uani 1 1 d . . . . .
H71A H 0.311994 0.504842 0.456044 0.043(10) Uiso 0.664(7) 1 calc R . P B 1
H71B H 0.248902 0.494314 0.496724 0.030(9) Uiso 0.664(7) 1 calc R . P B 1
H71C H 0.228860 0.433755 0.469499 0.07(3) Uiso 0.336(7) 1 calc R . P B 2
H71D H 0.303095 0.478396 0.444041 0.033(17) Uiso 0.336(7) 1 calc R . P B 2
C72A C 0.2190(3) 0.4138(3) 0.44150(16) 0.0581(14) Uani 0.664(7) 1 d . . P B 1
H72A H 0.254033 0.383477 0.421268 0.087 Uiso 0.664(7) 1 calc R U P B 1
H72B H 0.175081 0.446321 0.421541 0.087 Uiso 0.664(7) 1 calc R U P B 1
H72C H 0.186787 0.378603 0.460400 0.087 Uiso 0.664(7) 1 calc R U P B 1
C72B C 0.2628(6) 0.5422(5) 0.5002(3) 0.059(3) Uani 0.336(7) 1 d . . P B 2
H72D H 0.236333 0.529889 0.529038 0.088 Uiso 0.336(7) 1 calc R U P B 2
H72E H 0.219551 0.572948 0.478688 0.088 Uiso 0.336(7) 1 calc R U P B 2
H72F H 0.318798 0.571833 0.508828 0.088 Uiso 0.336(7) 1 calc R U P B 2
C73 C 0.4065(3) 0.6649(5) 0.6802(2) 0.113(3) Uani 0.5 1 d G U P C 2
C74 C 0.4677(4) 0.6551(4) 0.64802(15) 0.097(3) Uani 0.5 1 d G U P C 2
H74 H 0.447255 0.636275 0.616939 0.116 Uiso 0.5 1 calc R U P C 2
C75 C 0.5588(4) 0.6728(3) 0.66131(16) 0.0694(17) Uani 0.5 1 d G U P C 2
H75 H 0.600628 0.666078 0.639311 0.083 Uiso 0.5 1 calc R U P C 2
C76 C 0.5887(3) 0.7003(4) 0.70679(19) 0.083(3) Uani 0.5 1 d G U P C 2
H76 H 0.650957 0.712430 0.715875 0.100 Uiso 0.5 1 calc R U P C 2
C77 C 0.5275(5) 0.7102(4) 0.73899(16) 0.096(3) Uani 0.5 1 d G U P C 2
H77 H 0.547914 0.728978 0.770070 0.115 Uiso 0.5 1 calc R U P C 2
C78 C 0.4364(4) 0.6925(4) 0.7257(2) 0.115(3) Uani 0.5 1 d G U P C 2
H78 H 0.394540 0.699175 0.747699 0.138 Uiso 0.5 1 calc R U P C 2
C79 C 0.3109(9) 0.6396(12) 0.6663(6) 0.202(9) Uani 0.5 1 d . . P C 2
H79A H 0.310025 0.585646 0.655392 0.303 Uiso 0.5 1 calc R U P C 2
H79B H 0.281748 0.672699 0.640582 0.303 Uiso 0.5 1 calc R U P C 2
H79C H 0.278092 0.643607 0.693748 0.303 Uiso 0.5 1 calc R U P C 2
C80 C 0.2791(6) 0.6387(4) 0.7647(2) 0.134(4) Uani 0.5 1 d G . P D 1
H80 H 0.297010 0.616180 0.795123 0.161 Uiso 0.5 1 calc R U P D 1
C81 C 0.3122(4) 0.7110(4) 0.7542(2) 0.106(3) Uani 0.5 1 d G . P D 1
H81 H 0.352818 0.737893 0.777351 0.127 Uiso 0.5 1 calc R U P D 1
C82 C 0.2860(5) 0.7439(4) 0.7097(2) 0.127(4) Uani 0.5 1 d G . P D 1
C83 C 0.2266(5) 0.7045(5) 0.67582(18) 0.103(3) Uani 0.5 1 d G . P D 1
H83 H 0.208663 0.726964 0.645432 0.123 Uiso 0.5 1 calc R U P D 1
C84 C 0.1934(5) 0.6322(5) 0.6864(3) 0.153(6) Uani 0.5 1 d G . P D 1
H84 H 0.152855 0.605251 0.663204 0.183 Uiso 0.5 1 calc R U P D 1
C85 C 0.2197(6) 0.5993(4) 0.7308(3) 0.228(11) Uani 0.5 1 d G . P D 1
H85 H 0.197028 0.549858 0.738049 0.274 Uiso 0.5 1 calc R U P D 1
C86 C 0.3104(16) 0.8324(11) 0.7054(7) 0.239(10) Uani 0.5 1 d . . P D 1
H86A H 0.270196 0.863766 0.722124 0.358 Uiso 0.5 1 calc R U P D 1
H86B H 0.302728 0.847229 0.671753 0.358 Uiso 0.5 1 calc R U P D 1
H86C H 0.373542 0.840986 0.719502 0.358 Uiso 0.5 1 calc R U P D 1
O87 O 0.6301(5) 0.7085(7) 0.7122(3) 0.121(3) Uani 0.5 1 d . . P E 1
C89 C 0.4652(6) 0.9328(8) 0.9042(4) 0.212(11) Uiso 0.5 1 d G U P F 1
C90 C 0.5534(6) 0.9045(6) 0.9101(3) 0.108(3) Uiso 0.5 1 d G U P F 1
H90 H 0.581188 0.887485 0.940500 0.130 Uiso 0.5 1 calc R U P F 1
C91 C 0.6010(5) 0.9009(5) 0.8715(3) 0.107(3) Uiso 0.5 1 d G U P F 1
H91 H 0.661357 0.881551 0.875458 0.129 Uiso 0.5 1 calc R U P F 1
C92 C 0.5604(8) 0.9258(7) 0.8270(3) 0.190(7) Uiso 0.5 1 d G U P F 1
H92 H 0.592978 0.923341 0.800560 0.228 Uiso 0.5 1 calc R U P F 1
C93 C 0.4722(9) 0.9541(9) 0.8211(4) 0.317(14) Uiso 0.5 1 d G U P F 1
H93 H 0.444429 0.971067 0.790705 0.381 Uiso 0.5 1 calc R U P F 1
C94 C 0.4246(6) 0.9576(9) 0.8597(5) 0.177(6) Uiso 0.5 1 d G U P F 1
H94 H 0.364259 0.977001 0.855747 0.213 Uiso 0.5 1 calc R U P F 1
C95 C 0.4091(6) 0.9440(6) 0.9362(3) 0.099(2) Uiso 0.5 1 d . U P F 1
H95A H 0.351421 0.964855 0.920371 0.149 Uiso 0.5 1 calc R U P F 1
H95B H 0.398252 0.894642 0.951461 0.149 Uiso 0.5 1 calc R U P F 1
H95C H 0.436389 0.980898 0.960320 0.149 Uiso 0.5 1 calc R U P F 1
C96 C 0.4374(19) 1.0136(13) 0.8215(6) 0.375(17) Uiso 0.5 1 d DG U P G 2
C97 C 0.529(2) 1.0034(13) 0.8178(6) 0.356(16) Uiso 0.5 1 d G U P G 2
H97 H 0.552480 1.022165 0.790644 0.427 Uiso 0.5 1 calc R U P G 2
C98 C 0.5852(12) 0.9658(14) 0.8538(9) 0.342(15) Uiso 0.5 1 d G U P G 2
H98 H 0.647611 0.958802 0.851198 0.410 Uiso 0.5 1 calc R U P G 2
C99 C 0.5504(7) 0.9383(10) 0.8935(6) 0.322(15) Uiso 0.5 1 d G U P G 2
H99 H 0.589037 0.912618 0.918069 0.386 Uiso 0.5 1 calc R U P G 2
C100 C 0.4591(7) 0.9485(7) 0.8972(4) 0.095(3) Uiso 0.5 1 d G U P G 2
H100 H 0.435333 0.929795 0.924388 0.114 Uiso 0.5 1 calc R U P G 2
C101 C 0.4026(10) 0.9862(11) 0.8613(6) 0.331(16) Uiso 0.5 1 d G U P G 2
H101 H 0.340200 0.993157 0.863835 0.397 Uiso 0.5 1 calc R U P G 2
C102 C 0.388(2) 1.040(2) 0.7718(9) 0.40(2) Uiso 0.5 1 d D U P G 2
H02B H 0.323629 1.048040 0.773407 0.599 Uiso 0.5 1 calc R U P G 2
H02C H 0.414975 1.089203 0.762823 0.599 Uiso 0.5 1 calc R U P G 2
H02D H 0.395680 1.000656 0.747977 0.599 Uiso 0.5 1 calc R U P G 2
O88 O 0.5140(5) 0.6809(4) 0.6305(2) 0.0981(17) Uani 0.5 1 d . . P H 1
C87 C 0.5857(6) 0.7394(7) 0.7484(3) 0.102(3) Uani 0.5 1 d . . P E 1
H87A H 0.628963 0.769318 0.770405 0.153 Uiso 0.5 1 calc R U P E 1
H87B H 0.560777 0.697160 0.765580 0.153 Uiso 0.5 1 calc R U P E 1
H87C H 0.536314 0.773386 0.734314 0.153 Uiso 0.5 1 calc R U P E 1
C88 C 0.4256(19) 0.6197(15) 0.6298(14) 0.46(3) Uani 0.5 1 d . . P H 1
H88A H 0.448149 0.567597 0.638739 0.690 Uiso 0.5 1 calc R U P H 1
H88B H 0.391105 0.618235 0.597778 0.690 Uiso 0.5 1 calc R U P H 1
H88C H 0.386214 0.637558 0.652435 0.690 Uiso 0.5 1 calc R U P H 1


#==============================================================================
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL Version 2018/3 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2019)'
_computing_molecular_graphics    'CrystalStructure 4.3'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O13 C13 1.231(2) . ?
O37 C37 1.230(2) . ?
O1 C1 1.232(3) . ?
O49 C49 1.225(3) . ?
O61 C61 1.228(3) . ?
O25 C25 1.229(3) . ?
N6 C37 1.355(3) . ?
N6 C16 1.443(3) . ?
N6 C23 1.477(3) . ?
N8 C25 1.348(3) . ?
N8 C4 1.443(3) . ?
N8 C11 1.476(3) . ?
N9 C13 1.359(3) . ?
N9 C64 1.443(3) . ?
N9 C71 1.480(3) . ?
N10 C49 1.361(3) . ?
N10 C28 1.440(3) . ?
N10 C35 1.480(3) . ?
N11 C1 1.351(3) . ?
N11 C52 1.433(3) . ?
N11 C59 1.476(3) . ?
N12 C61 1.340(3) . ?
N12 C40 1.438(3) . ?
N12 C47 1.479(3) . ?
C1 C2 1.501(3) . ?
C2 C3 1.394(3) . ?
C2 C7 1.398(3) . ?
C3 C4 1.387(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.388(3) . ?
C5 C6 1.398(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.392(3) . ?
C6 C8 1.486(3) . ?
C7 H7 0.9500 . ?
C8 C10A 1.374(3) . ?
C8 C9A 1.404(4) . ?
C8 C9B 1.414(10) . ?
C8 C10B 1.435(9) . ?
C9A C22A 1.381(4) . ?
C9A H9A 0.9500 . ?
C10A C21A 1.389(4) . ?
C10A H10A 0.9500 . ?
C9B C22B 1.393(13) . ?
C9B H9B 0.9500 . ?
C10B C21B 1.385(13) . ?
C10B H10B 0.9500 . ?
C11 C12 1.514(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.500(3) . ?
C14 C19 1.391(3) . ?
C14 C15 1.395(3) . ?
C15 C16 1.385(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.387(3) . ?
C17 C18 1.393(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.403(3) . ?
C18 C20 1.486(3) . ?
C19 H19 0.9500 . ?
C20 C22B 1.350(10) . ?
C20 C21A 1.390(3) . ?
C20 C21B 1.393(10) . ?
C20 C22A 1.416(3) . ?
C21A H21A 0.9500 . ?
C22A H22A 0.9500 . ?
C21B H21B 0.9500 . ?
C22B H22B 0.9500 . ?
C23 C24 1.504(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.504(3) . ?
C26 C27 1.388(3) . ?
C26 C31 1.393(3) . ?
C27 C28 1.391(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.387(3) . ?
C29 C30 1.392(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.401(3) . ?
C30 C32 1.487(3) . ?
C31 H31 0.9500 . ?
C32 C34B 1.334(11) . ?
C32 C34A 1.356(4) . ?
C32 C33B 1.404(10) . ?
C32 C33A 1.442(3) . ?
C33A C46A 1.378(4) . ?
C33A H33A 0.9500 . ?
C34A C45A 1.388(4) . ?
C34A H34A 0.9500 . ?
C34B C45B 1.375(13) . ?
C34B H34B 0.9500 . ?
C33B C46B 1.394(13) . ?
C33B H33B 0.9500 . ?
C35 C36 1.494(4) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.505(3) . ?
C38 C39 1.390(3) . ?
C38 C43 1.396(3) . ?
C39 C40 1.385(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.388(3) . ?
C41 C42 1.396(3) . ?
C41 H41 0.9500 . ?
C42 C43 1.393(3) . ?
C42 C44 1.482(3) . ?
C43 H43 0.9500 . ?
C44 C45A 1.347(3) . ?
C44 C46A 1.431(3) . ?
C44 C46B 1.433(9) . ?
C44 C45B 1.464(10) . ?
C45A H45A 0.9500 . ?
C46A H46A 0.9500 . ?
C45B H45B 0.9500 . ?
C46B H46B 0.9500 . ?
C47 C48 1.499(4) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.507(3) . ?
C50 C51 1.392(3) . ?
C50 C55 1.398(3) . ?
C51 C52 1.387(3) . ?
C51 H51 0.9500 . ?
C52 C53 1.395(3) . ?
C53 C54 1.392(3) . ?
C53 H53 0.9500 . ?
C54 C55 1.390(3) . ?
C54 C56 1.490(3) . ?
C55 H55 0.9500 . ?
C56 C57B 1.303(10) . ?
C56 C57A 1.382(4) . ?
C56 C58A 1.400(4) . ?
C56 C58B 1.549(10) . ?
C57A C70A 1.381(4) . ?
C57A H57A 0.9500 . ?
C58A C68A 1.391(4) . ?
C58A H58A 0.9500 . ?
C57B C70B 1.412(13) . ?
C57B H57B 0.9500 . ?
C58B C69B 1.396(13) . ?
C58B H58B 0.9500 . ?
C59 C60 1.518(4) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C62 1.505(3) . ?
C62 C63 1.389(3) . ?
C62 C67 1.393(3) . ?
C63 C64 1.387(3) . ?
C63 H63 0.9500 . ?
C64 C65 1.388(3) . ?
C65 C66 1.399(3) . ?
C65 H65 0.9500 . ?
C66 C67 1.390(3) . ?
C66 C68 1.490(3) . ?
C67 H67 0.9500 . ?
C68 C70B 1.187(10) . ?
C68 C68A 1.397(4) . ?
C68 C70A 1.412(4) . ?
C68 C69B 1.562(10) . ?
C68A H69A 0.9500 . ?
C70A H70A 0.9500 . ?
C69B H69B 0.9500 . ?
C70B H70B 0.9500 . ?
C71 C72B 1.549(9) . ?
C71 C72A 1.554(5) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 H71C 0.9900 . ?
C71 H71D 0.9900 . ?
C72A H72A 0.9800 . ?
C72A H72B 0.9800 . ?
C72A H72C 0.9800 . ?
C72B H72D 0.9800 . ?
C72B H72E 0.9800 . ?
C72B H72F 0.9800 . ?
C73 C74 1.3900 . ?
C73 C78 1.3900 . ?
C73 C79 1.488(15) . ?
C74 C75 1.3900 . ?
C74 H74 0.9500 . ?
C75 C76 1.3900 . ?
C75 H75 0.9500 . ?
C76 C77 1.3900 . ?
C76 H76 0.9500 . ?
C77 C78 1.3900 . ?
C77 H77 0.9500 . ?
C78 H78 0.9500 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 C81 1.3900 . ?
C80 C85 1.3900 . ?
C80 H80 0.9500 . ?
C81 C82 1.3900 . ?
C81 H81 0.9500 . ?
C82 C83 1.3900 . ?
C82 C86 1.579(18) . ?
C83 C84 1.3900 . ?
C83 H83 0.9500 . ?
C84 C85 1.3900 . ?
C84 H84 0.9500 . ?
C85 H85 0.9500 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
O87 C87 1.403(12) . ?
C89 C95 1.332(12) . ?
C89 C90 1.3900 . ?
C89 C94 1.3900 . ?
C90 C91 1.3900 . ?
C90 H90 0.9500 . ?
C91 C92 1.3900 . ?
C91 H91 0.9500 . ?
C92 C93 1.3900 . ?
C92 H92 0.9500 . ?
C93 C94 1.3900 . ?
C93 H93 0.9500 . ?
C94 H94 0.9500 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C96 C97 1.3900 . ?
C96 C101 1.3900 . ?
C96 C102 1.567(18) . ?
C97 C98 1.3900 . ?
C97 H97 0.9500 . ?
C98 C99 1.3900 . ?
C98 H98 0.9500 . ?
C99 C100 1.3900 . ?
C99 H99 0.9500 . ?
C100 C101 1.3900 . ?
C100 H100 0.9500 . ?
C101 H101 0.9500 . ?
C102 H02B 0.9800 . ?
C102 H02C 0.9800 . ?
C102 H02D 0.9800 . ?
O88 C88 1.69(3) . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C37 N6 C16 121.16(16) . . ?
C37 N6 C23 120.81(17) . . ?
C16 N6 C23 118.02(17) . . ?
C25 N8 C4 122.31(17) . . ?
C25 N8 C11 120.59(17) . . ?
C4 N8 C11 117.01(17) . . ?
C13 N9 C64 120.69(17) . . ?
C13 N9 C71 119.10(17) . . ?
C64 N9 C71 116.40(18) . . ?
C49 N10 C28 121.05(18) . . ?
C49 N10 C35 119.89(18) . . ?
C28 N10 C35 117.40(19) . . ?
C1 N11 C52 120.93(17) . . ?
C1 N11 C59 120.40(19) . . ?
C52 N11 C59 117.79(17) . . ?
C61 N12 C40 122.84(18) . . ?
C61 N12 C47 119.50(18) . . ?
C40 N12 C47 116.62(19) . . ?
O1 C1 N11 122.7(2) . . ?
O1 C1 C2 120.28(19) . . ?
N11 C1 C2 117.01(18) . . ?
C3 C2 C7 120.01(19) . . ?
C3 C2 C1 119.73(17) . . ?
C7 C2 C1 120.23(18) . . ?
C4 C3 C2 119.14(18) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
C3 C4 C5 120.80(18) . . ?
C3 C4 N8 119.87(17) . . ?
C5 C4 N8 119.32(19) . . ?
C4 C5 C6 120.6(2) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C7 C6 C5 118.38(18) . . ?
C7 C6 C8 121.41(18) . . ?
C5 C6 C8 120.08(19) . . ?
C6 C7 C2 120.93(19) . . ?
C6 C7 H7 119.5 . . ?
C2 C7 H7 119.5 . . ?
C10A C8 C9A 118.7(2) . . ?
C9B C8 C10B 114.7(6) . . ?
C10A C8 C6 123.0(2) . . ?
C9A C8 C6 118.24(19) . . ?
C9B C8 C6 125.3(4) . . ?
C10B C8 C6 119.9(4) . . ?
C22A C9A C8 120.6(2) . . ?
C22A C9A H9A 119.7 . . ?
C8 C9A H9A 119.7 . . ?
C8 C10A C21A 121.0(2) . . ?
C8 C10A H10A 119.5 . . ?
C21A C10A H10A 119.5 . . ?
C22B C9B C8 122.3(8) . . ?
C22B C9B H9B 118.9 . . ?
C8 C9B H9B 118.9 . . ?
C21B C10B C8 122.1(8) . . ?
C21B C10B H10B 118.9 . . ?
C8 C10B H10B 118.9 . . ?
N8 C11 C12 111.91(19) . . ?
N8 C11 H11A 109.2 . . ?
C12 C11 H11A 109.2 . . ?
N8 C11 H11B 109.2 . . ?
C12 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O13 C13 N9 122.65(19) . . ?
O13 C13 C14 120.4(2) . . ?
N9 C13 C14 116.89(17) . . ?
C19 C14 C15 120.32(18) . . ?
C19 C14 C13 120.29(18) . . ?
C15 C14 C13 119.35(17) . . ?
C16 C15 C14 118.87(18) . . ?
C16 C15 H15 120.6 . . ?
C14 C15 H15 120.6 . . ?
C15 C16 C17 121.26(19) . . ?
C15 C16 N6 119.59(17) . . ?
C17 C16 N6 119.09(18) . . ?
C16 C17 C18 120.22(18) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C17 C18 C19 118.74(18) . . ?
C17 C18 C20 120.17(18) . . ?
C19 C18 C20 120.89(18) . . ?
C14 C19 C18 120.50(19) . . ?
C14 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C22B C20 C21B 121.1(6) . . ?
C21A C20 C22A 117.3(2) . . ?
C22B C20 C18 121.6(4) . . ?
C21A C20 C18 124.08(19) . . ?
C21B C20 C18 117.3(4) . . ?
C22A C20 C18 118.53(19) . . ?
C10A C21A C20 121.6(2) . . ?
C10A C21A H21A 119.2 . . ?
C20 C21A H21A 119.2 . . ?
C9A C22A C20 120.9(2) . . ?
C9A C22A H22A 119.6 . . ?
C20 C22A H22A 119.6 . . ?
C10B C21B C20 119.0(8) . . ?
C10B C21B H21B 120.5 . . ?
C20 C21B H21B 120.5 . . ?
C20 C22B C9B 120.0(8) . . ?
C20 C22B H22B 120.0 . . ?
C9B C22B H22B 120.0 . . ?
N6 C23 C24 112.50(19) . . ?
N6 C23 H23A 109.1 . . ?
C24 C23 H23A 109.1 . . ?
N6 C23 H23B 109.1 . . ?
C24 C23 H23B 109.1 . . ?
H23A C23 H23B 107.8 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O25 C25 N8 122.8(2) . . ?
O25 C25 C26 119.2(2) . . ?
N8 C25 C26 118.08(17) . . ?
C27 C26 C31 120.11(19) . . ?
C27 C26 C25 119.77(18) . . ?
C31 C26 C25 120.01(19) . . ?
C26 C27 C28 119.51(18) . . ?
C26 C27 H27 120.2 . . ?
C28 C27 H27 120.2 . . ?
C29 C28 C27 120.42(19) . . ?
C29 C28 N10 120.09(19) . . ?
C27 C28 N10 119.48(18) . . ?
C28 C29 C30 120.7(2) . . ?
C28 C29 H29 119.6 . . ?
C30 C29 H29 119.6 . . ?
C29 C30 C31 118.56(18) . . ?
C29 C30 C32 120.51(19) . . ?
C31 C30 C32 120.66(18) . . ?
C26 C31 C30 120.62(19) . . ?
C26 C31 H31 119.7 . . ?
C30 C31 H31 119.7 . . ?
C34B C32 C33B 120.6(6) . . ?
C34A C32 C33A 117.0(2) . . ?
C34B C32 C30 121.9(4) . . ?
C34A C32 C30 125.5(2) . . ?
C33B C32 C30 116.6(4) . . ?
C33A C32 C30 117.4(2) . . ?
C46A C33A C32 120.6(2) . . ?
C46A C33A H33A 119.7 . . ?
C32 C33A H33A 119.7 . . ?
C32 C34A C45A 122.6(2) . . ?
C32 C34A H34A 118.7 . . ?
C45A C34A H34A 118.7 . . ?
C32 C34B C45B 121.0(8) . . ?
C32 C34B H34B 119.5 . . ?
C45B C34B H34B 119.5 . . ?
C46B C33B C32 118.1(8) . . ?
C46B C33B H33B 120.9 . . ?
C32 C33B H33B 120.9 . . ?
N10 C35 C36 112.5(2) . . ?
N10 C35 H35A 109.1 . . ?
C36 C35 H35A 109.1 . . ?
N10 C35 H35B 109.1 . . ?
C36 C35 H35B 109.1 . . ?
H35A C35 H35B 107.8 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O37 C37 N6 122.89(18) . . ?
O37 C37 C38 120.75(18) . . ?
N6 C37 C38 116.27(17) . . ?
C39 C38 C43 120.47(18) . . ?
C39 C38 C37 121.27(17) . . ?
C43 C38 C37 118.26(17) . . ?
C40 C39 C38 119.06(18) . . ?
C40 C39 H39 120.5 . . ?
C38 C39 H39 120.5 . . ?
C39 C40 C41 120.57(19) . . ?
C39 C40 N12 119.88(18) . . ?
C41 C40 N12 119.54(19) . . ?
C40 C41 C42 120.88(19) . . ?
C40 C41 H41 119.6 . . ?
C42 C41 H41 119.6 . . ?
C43 C42 C41 118.39(18) . . ?
C43 C42 C44 121.39(18) . . ?
C41 C42 C44 120.14(18) . . ?
C42 C43 C38 120.57(18) . . ?
C42 C43 H43 119.7 . . ?
C38 C43 H43 119.7 . . ?
C45A C44 C46A 118.8(2) . . ?
C46B C44 C45B 111.9(5) . . ?
C45A C44 C42 123.3(2) . . ?
C46A C44 C42 117.8(2) . . ?
C46B C44 C42 120.2(4) . . ?
C45B C44 C42 125.6(4) . . ?
C44 C45A C34A 121.3(2) . . ?
C44 C45A H45A 119.3 . . ?
C34A C45A H45A 119.3 . . ?
C33A C46A C44 119.6(2) . . ?
C33A C46A H46A 120.2 . . ?
C44 C46A H46A 120.2 . . ?
C34B C45B C44 120.8(8) . . ?
C34B C45B H45B 119.6 . . ?
C44 C45B H45B 119.6 . . ?
C33B C46B C44 122.2(8) . . ?
C33B C46B H46B 118.9 . . ?
C44 C46B H46B 118.9 . . ?
N12 C47 C48 111.1(2) . . ?
N12 C47 H47A 109.4 . . ?
C48 C47 H47A 109.4 . . ?
N12 C47 H47B 109.4 . . ?
C48 C47 H47B 109.4 . . ?
H47A C47 H47B 108.0 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O49 C49 N10 123.4(2) . . ?
O49 C49 C50 120.7(2) . . ?
N10 C49 C50 115.72(17) . . ?
C51 C50 C55 120.2(2) . . ?
C51 C50 C49 120.29(18) . . ?
C55 C50 C49 119.5(2) . . ?
C52 C51 C50 118.97(18) . . ?
C52 C51 H51 120.5 . . ?
C50 C51 H51 120.5 . . ?
C51 C52 C53 120.5(2) . . ?
C51 C52 N11 120.95(18) . . ?
C53 C52 N11 118.52(19) . . ?
C54 C53 C52 120.9(2) . . ?
C54 C53 H53 119.5 . . ?
C52 C53 H53 119.5 . . ?
C55 C54 C53 118.21(19) . . ?
C55 C54 C56 121.6(2) . . ?
C53 C54 C56 120.0(2) . . ?
C54 C55 C50 121.1(2) . . ?
C54 C55 H55 119.4 . . ?
C50 C55 H55 119.4 . . ?
C57A C56 C58A 118.5(2) . . ?
C57B C56 C54 128.7(5) . . ?
C57A C56 C54 118.8(2) . . ?
C58A C56 C54 122.7(2) . . ?
C57B C56 C58B 114.5(6) . . ?
C54 C56 C58B 116.2(4) . . ?
C70A C57A C56 121.1(3) . . ?
C70A C57A H57A 119.4 . . ?
C56 C57A H57A 119.4 . . ?
C68A C58A C56 120.2(3) . . ?
C68A C58A H58A 119.9 . . ?
C56 C58A H58A 119.9 . . ?
C56 C57B C70B 125.3(9) . . ?
C56 C57B H57B 117.3 . . ?
C70B C57B H57B 117.3 . . ?
C69B C58B C56 119.6(8) . . ?
C69B C58B H58B 120.2 . . ?
C56 C58B H58B 120.2 . . ?
N11 C59 C60 111.98(19) . . ?
N11 C59 H59A 109.2 . . ?
C60 C59 H59A 109.2 . . ?
N11 C59 H59B 109.2 . . ?
C60 C59 H59B 109.2 . . ?
H59A C59 H59B 107.9 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
O61 C61 N12 122.5(2) . . ?
O61 C61 C62 119.7(2) . . ?
N12 C61 C62 117.58(18) . . ?
C63 C62 C67 119.8(2) . . ?
C63 C62 C61 118.42(18) . . ?
C67 C62 C61 121.7(2) . . ?
C64 C63 C62 119.46(19) . . ?
C64 C63 H63 120.3 . . ?
C62 C63 H63 120.3 . . ?
C63 C64 C65 120.8(2) . . ?
C63 C64 N9 118.51(18) . . ?
C65 C64 N9 120.7(2) . . ?
C64 C65 C66 120.1(2) . . ?
C64 C65 H65 120.0 . . ?
C66 C65 H65 120.0 . . ?
C67 C66 C65 118.70(19) . . ?
C67 C66 C68 120.7(2) . . ?
C65 C66 C68 120.3(2) . . ?
C66 C67 C62 121.0(2) . . ?
C66 C67 H67 119.5 . . ?
C62 C67 H67 119.5 . . ?
C68A C68 C70A 116.7(2) . . ?
C70B C68 C66 126.0(5) . . ?
C68A C68 C66 123.9(2) . . ?
C70A C68 C66 119.5(2) . . ?
C70B C68 C69B 120.7(6) . . ?
C66 C68 C69B 112.6(4) . . ?
C58A C68A C68 121.8(3) . . ?
C58A C68A H69A 119.1 . . ?
C68 C68A H69A 119.1 . . ?
C57A C70A C68 121.3(3) . . ?
C57A C70A H70A 119.3 . . ?
C68 C70A H70A 119.3 . . ?
C58B C69B C68 115.3(8) . . ?
C58B C69B H69B 122.3 . . ?
C68 C69B H69B 122.3 . . ?
C68 C70B C57B 124.0(9) . . ?
C68 C70B H70B 118.0 . . ?
C57B C70B H70B 118.0 . . ?
N9 C71 C72B 111.5(4) . . ?
N9 C71 C72A 112.9(2) . . ?
N9 C71 H71A 109.0 . . ?
C72A C71 H71A 109.0 . . ?
N9 C71 H71B 109.0 . . ?
C72A C71 H71B 109.0 . . ?
H71A C71 H71B 107.8 . . ?
N9 C71 H71C 109.3 . . ?
C72B C71 H71C 109.3 . . ?
N9 C71 H71D 109.3 . . ?
C72B C71 H71D 109.3 . . ?
H71C C71 H71D 108.0 . . ?
C71 C72A H72A 109.5 . . ?
C71 C72A H72B 109.5 . . ?
H72A C72A H72B 109.5 . . ?
C71 C72A H72C 109.5 . . ?
H72A C72A H72C 109.5 . . ?
H72B C72A H72C 109.5 . . ?
C71 C72B H72D 109.5 . . ?
C71 C72B H72E 109.5 . . ?
H72D C72B H72E 109.5 . . ?
C71 C72B H72F 109.5 . . ?
H72D C72B H72F 109.5 . . ?
H72E C72B H72F 109.5 . . ?
C74 C73 C78 120.0 . . ?
C74 C73 C79 118.7(9) . . ?
C78 C73 C79 121.1(8) . . ?
C73 C74 C75 120.0 . . ?
C73 C74 H74 120.0 . . ?
C75 C74 H74 120.0 . . ?
C76 C75 C74 120.0 . . ?
C76 C75 H75 120.0 . . ?
C74 C75 H75 120.0 . . ?
C75 C76 C77 120.0 . . ?
C75 C76 H76 120.0 . . ?
C77 C76 H76 120.0 . . ?
C78 C77 C76 120.0 . . ?
C78 C77 H77 120.0 . . ?
C76 C77 H77 120.0 . . ?
C77 C78 C73 120.0 . . ?
C77 C78 H78 120.0 . . ?
C73 C78 H78 120.0 . . ?
C73 C79 H79A 109.5 . . ?
C73 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C73 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C81 C80 C85 120.0 . . ?
C81 C80 H80 120.0 . . ?
C85 C80 H80 120.0 . . ?
C82 C81 C80 120.0 . . ?
C82 C81 H81 120.0 . . ?
C80 C81 H81 120.0 . . ?
C81 C82 C83 120.0 . . ?
C81 C82 C86 115.3(8) . . ?
C83 C82 C86 123.4(8) . . ?
C82 C83 C84 120.0 . . ?
C82 C83 H83 120.0 . . ?
C84 C83 H83 120.0 . . ?
C85 C84 C83 120.0 . . ?
C85 C84 H84 120.0 . . ?
C83 C84 H84 120.0 . . ?
C84 C85 C80 120.0 . . ?
C84 C85 H85 120.0 . . ?
C80 C85 H85 120.0 . . ?
C82 C86 H86A 109.5 . . ?
C82 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C82 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C95 C89 C90 130.0(9) . . ?
C95 C89 C94 110.0(9) . . ?
C90 C89 C94 120.0 . . ?
C91 C90 C89 120.0 . . ?
C91 C90 H90 120.0 . . ?
C89 C90 H90 120.0 . . ?
C90 C91 C92 120.0 . . ?
C90 C91 H91 120.0 . . ?
C92 C91 H91 120.0 . . ?
C93 C92 C91 120.0 . . ?
C93 C92 H92 120.0 . . ?
C91 C92 H92 120.0 . . ?
C92 C93 C94 120.0 . . ?
C92 C93 H93 120.0 . . ?
C94 C93 H93 120.0 . . ?
C93 C94 C89 120.0 . . ?
C93 C94 H94 120.0 . . ?
C89 C94 H94 120.0 . . ?
C89 C95 H95A 109.5 . . ?
C89 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
C89 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C97 C96 C101 120.0 . . ?
C97 C96 C102 108(2) . . ?
C101 C96 C102 131(2) . . ?
C96 C97 C98 120.0 . . ?
C96 C97 H97 120.0 . . ?
C98 C97 H97 120.0 . . ?
C97 C98 C99 120.0 . . ?
C97 C98 H98 120.0 . . ?
C99 C98 H98 120.0 . . ?
C100 C99 C98 120.0 . . ?
C100 C99 H99 120.0 . . ?
C98 C99 H99 120.0 . . ?
C99 C100 C101 120.0 . . ?
C99 C100 H100 120.0 . . ?
C101 C100 H100 120.0 . . ?
C100 C101 C96 120.0 . . ?
C100 C101 H101 120.0 . . ?
C96 C101 H101 120.0 . . ?
C96 C102 H02B 109.5 . . ?
C96 C102 H02C 109.5 . . ?
H02B C102 H02C 109.5 . . ?
C96 C102 H02D 109.5 . . ?
H02B C102 H02D 109.5 . . ?
H02C C102 H02D 109.5 . . ?
O87 C87 H87A 109.5 . . ?
O87 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
O87 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
O88 C88 H88A 109.5 . . ?
O88 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
O88 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C52 N11 C1 O1 168.33(19) . . . . ?
C59 N11 C1 O1 -0.7(3) . . . . ?
C52 N11 C1 C2 -13.4(3) . . . . ?
C59 N11 C1 C2 177.51(17) . . . . ?
O1 C1 C2 C3 95.8(2) . . . . ?
N11 C1 C2 C3 -82.5(2) . . . . ?
O1 C1 C2 C7 -82.4(2) . . . . ?
N11 C1 C2 C7 99.4(2) . . . . ?
C7 C2 C3 C4 1.3(3) . . . . ?
C1 C2 C3 C4 -176.87(18) . . . . ?
C2 C3 C4 C5 -0.9(3) . . . . ?
C2 C3 C4 N8 177.57(18) . . . . ?
C25 N8 C4 C3 96.0(2) . . . . ?
C11 N8 C4 C3 -80.7(3) . . . . ?
C25 N8 C4 C5 -85.5(3) . . . . ?
C11 N8 C4 C5 97.8(2) . . . . ?
C3 C4 C5 C6 -1.9(3) . . . . ?
N8 C4 C5 C6 179.60(19) . . . . ?
C4 C5 C6 C7 4.3(3) . . . . ?
C4 C5 C6 C8 -171.57(19) . . . . ?
C5 C6 C7 C2 -3.9(3) . . . . ?
C8 C6 C7 C2 171.88(19) . . . . ?
C3 C2 C7 C6 1.2(3) . . . . ?
C1 C2 C7 C6 179.32(19) . . . . ?
C7 C6 C8 C10A 28.5(3) . . . . ?
C5 C6 C8 C10A -155.8(2) . . . . ?
C7 C6 C8 C9A -147.1(2) . . . . ?
C5 C6 C8 C9A 28.6(3) . . . . ?
C7 C6 C8 C9B 145.4(6) . . . . ?
C5 C6 C8 C9B -38.9(6) . . . . ?
C7 C6 C8 C10B -31.5(6) . . . . ?
C5 C6 C8 C10B 144.2(5) . . . . ?
C10A C8 C9A C22A 0.5(4) . . . . ?
C6 C8 C9A C22A 176.3(2) . . . . ?
C9A C8 C10A C21A 0.2(4) . . . . ?
C6 C8 C10A C21A -175.4(2) . . . . ?
C10B C8 C9B C22B -7.1(12) . . . . ?
C6 C8 C9B C22B 175.8(7) . . . . ?
C9B C8 C10B C21B 7.5(12) . . . . ?
C6 C8 C10B C21B -175.2(8) . . . . ?
C25 N8 C11 C12 121.3(3) . . . . ?
C4 N8 C11 C12 -62.0(3) . . . . ?
C64 N9 C13 O13 156.9(2) . . . . ?
C71 N9 C13 O13 -0.3(3) . . . . ?
C64 N9 C13 C14 -26.5(3) . . . . ?
C71 N9 C13 C14 176.22(19) . . . . ?
O13 C13 C14 C19 121.2(2) . . . . ?
N9 C13 C14 C19 -55.4(3) . . . . ?
O13 C13 C14 C15 -56.4(3) . . . . ?
N9 C13 C14 C15 127.0(2) . . . . ?
C19 C14 C15 C16 0.2(3) . . . . ?
C13 C14 C15 C16 177.76(19) . . . . ?
C14 C15 C16 C17 -2.1(3) . . . . ?
C14 C15 C16 N6 175.23(18) . . . . ?
C37 N6 C16 C15 -82.9(2) . . . . ?
C23 N6 C16 C15 97.9(2) . . . . ?
C37 N6 C16 C17 94.5(2) . . . . ?
C23 N6 C16 C17 -84.7(2) . . . . ?
C15 C16 C17 C18 3.5(3) . . . . ?
N6 C16 C17 C18 -173.88(18) . . . . ?
C16 C17 C18 C19 -2.8(3) . . . . ?
C16 C17 C18 C20 172.13(19) . . . . ?
C15 C14 C19 C18 0.4(3) . . . . ?
C13 C14 C19 C18 -177.13(19) . . . . ?
C17 C18 C19 C14 0.9(3) . . . . ?
C20 C18 C19 C14 -174.03(19) . . . . ?
C17 C18 C20 C22B 33.4(6) . . . . ?
C19 C18 C20 C22B -151.8(6) . . . . ?
C17 C18 C20 C21A 150.2(2) . . . . ?
C19 C18 C20 C21A -35.0(3) . . . . ?
C17 C18 C20 C21B -149.6(5) . . . . ?
C19 C18 C20 C21B 25.2(6) . . . . ?
C17 C18 C20 C22A -33.8(3) . . . . ?
C19 C18 C20 C22A 141.1(2) . . . . ?
C8 C10A C21A C20 -0.4(4) . . . . ?
C22A C20 C21A C10A 0.0(4) . . . . ?
C18 C20 C21A C10A 176.1(2) . . . . ?
C8 C9A C22A C20 -1.0(4) . . . . ?
C21A C20 C22A C9A 0.7(4) . . . . ?
C18 C20 C22A C9A -175.6(2) . . . . ?
C8 C10B C21B C20 -1.0(15) . . . . ?
C22B C20 C21B C10B -6.8(13) . . . . ?
C18 C20 C21B C10B 176.2(7) . . . . ?
C21B C20 C22B C9B 7.3(13) . . . . ?
C18 C20 C22B C9B -175.8(7) . . . . ?
C8 C9B C22B C20 0.0(15) . . . . ?
C37 N6 C23 C24 107.2(3) . . . . ?
C16 N6 C23 C24 -73.6(3) . . . . ?
C4 N8 C25 O25 -176.7(2) . . . . ?
C11 N8 C25 O25 -0.1(3) . . . . ?
C4 N8 C25 C26 3.4(3) . . . . ?
C11 N8 C25 C26 179.98(19) . . . . ?
O25 C25 C26 C27 76.0(3) . . . . ?
N8 C25 C26 C27 -104.1(2) . . . . ?
O25 C25 C26 C31 -100.2(3) . . . . ?
N8 C25 C26 C31 79.7(3) . . . . ?
C31 C26 C27 C28 -0.1(3) . . . . ?
C25 C26 C27 C28 -176.3(2) . . . . ?
C26 C27 C28 C29 0.6(3) . . . . ?
C26 C27 C28 N10 -178.40(19) . . . . ?
C49 N10 C28 C29 -104.2(2) . . . . ?
C35 N10 C28 C29 90.4(2) . . . . ?
C49 N10 C28 C27 74.7(3) . . . . ?
C35 N10 C28 C27 -90.6(2) . . . . ?
C27 C28 C29 C30 -2.2(3) . . . . ?
N10 C28 C29 C30 176.8(2) . . . . ?
C28 C29 C30 C31 3.2(3) . . . . ?
C28 C29 C30 C32 -170.9(2) . . . . ?
C27 C26 C31 C30 1.3(3) . . . . ?
C25 C26 C31 C30 177.4(2) . . . . ?
C29 C30 C31 C26 -2.8(3) . . . . ?
C32 C30 C31 C26 171.3(2) . . . . ?
C29 C30 C32 C34B -42.7(5) . . . . ?
C31 C30 C32 C34B 143.3(4) . . . . ?
C29 C30 C32 C34A -143.2(3) . . . . ?
C31 C30 C32 C34A 42.9(4) . . . . ?
C29 C30 C32 C33B 148.4(5) . . . . ?
C31 C30 C32 C33B -25.6(5) . . . . ?
C29 C30 C32 C33A 41.4(3) . . . . ?
C31 C30 C32 C33A -132.6(2) . . . . ?
C34A C32 C33A C46A -0.1(4) . . . . ?
C30 C32 C33A C46A 175.7(3) . . . . ?
C33A C32 C34A C45A -0.1(4) . . . . ?
C30 C32 C34A C45A -175.5(2) . . . . ?
C33B C32 C34B C45B -11.1(8) . . . . ?
C30 C32 C34B C45B -179.5(4) . . . . ?
C34B C32 C33B C46B 14.0(11) . . . . ?
C30 C32 C33B C46B -177.0(7) . . . . ?
C49 N10 C35 C36 123.2(3) . . . . ?
C28 N10 C35 C36 -71.3(3) . . . . ?
C16 N6 C37 O37 173.07(18) . . . . ?
C23 N6 C37 O37 -7.8(3) . . . . ?
C16 N6 C37 C38 -10.4(3) . . . . ?
C23 N6 C37 C38 168.81(17) . . . . ?
O37 C37 C38 C39 -76.1(3) . . . . ?
N6 C37 C38 C39 107.3(2) . . . . ?
O37 C37 C38 C43 103.0(2) . . . . ?
N6 C37 C38 C43 -73.6(2) . . . . ?
C43 C38 C39 C40 1.3(3) . . . . ?
C37 C38 C39 C40 -179.64(19) . . . . ?
C38 C39 C40 C41 -2.7(3) . . . . ?
C38 C39 C40 N12 178.3(2) . . . . ?
C61 N12 C40 C39 -113.8(2) . . . . ?
C47 N12 C40 C39 77.9(3) . . . . ?
C61 N12 C40 C41 67.2(3) . . . . ?
C47 N12 C40 C41 -101.1(3) . . . . ?
C39 C40 C41 C42 2.8(4) . . . . ?
N12 C40 C41 C42 -178.2(2) . . . . ?
C40 C41 C42 C43 -1.5(3) . . . . ?
C40 C41 C42 C44 175.4(2) . . . . ?
C41 C42 C43 C38 0.0(3) . . . . ?
C44 C42 C43 C38 -176.8(2) . . . . ?
C39 C38 C43 C42 0.1(3) . . . . ?
C37 C38 C43 C42 -179.05(19) . . . . ?
C43 C42 C44 C45A -35.9(4) . . . . ?
C41 C42 C44 C45A 147.4(3) . . . . ?
C43 C42 C44 C46A 140.1(2) . . . . ?
C41 C42 C44 C46A -36.6(3) . . . . ?
C43 C42 C44 C46B 30.8(6) . . . . ?
C41 C42 C44 C46B -145.9(5) . . . . ?
C43 C42 C44 C45B -130.8(5) . . . . ?
C41 C42 C44 C45B 52.5(5) . . . . ?
C46A C44 C45A C34A 1.5(4) . . . . ?
C42 C44 C45A C34A 177.5(2) . . . . ?
C32 C34A C45A C44 -0.7(5) . . . . ?
C32 C33A C46A C44 0.9(4) . . . . ?
C45A C44 C46A C33A -1.6(4) . . . . ?
C42 C44 C46A C33A -177.8(3) . . . . ?
C32 C34B C45B C44 -8.9(8) . . . . ?
C46B C44 C45B C34B 23.8(9) . . . . ?
C42 C44 C45B C34B -173.3(4) . . . . ?
C32 C33B C46B C44 3.3(13) . . . . ?
C45B C44 C46B C33B -20.8(11) . . . . ?
C42 C44 C46B C33B 175.2(7) . . . . ?
C61 N12 C47 C48 -94.6(3) . . . . ?
C40 N12 C47 C48 74.1(3) . . . . ?
C28 N10 C49 O49 -163.68(19) . . . . ?
C35 N10 C49 O49 1.3(3) . . . . ?
C28 N10 C49 C50 20.0(3) . . . . ?
C35 N10 C49 C50 -175.05(18) . . . . ?
O49 C49 C50 C51 63.4(3) . . . . ?
N10 C49 C50 C51 -120.1(2) . . . . ?
O49 C49 C50 C55 -114.7(2) . . . . ?
N10 C49 C50 C55 61.7(3) . . . . ?
C55 C50 C51 C52 -1.9(3) . . . . ?
C49 C50 C51 C52 179.94(19) . . . . ?
C50 C51 C52 C53 3.7(3) . . . . ?
C50 C51 C52 N11 -175.70(19) . . . . ?
C1 N11 C52 C51 111.6(2) . . . . ?
C59 N11 C52 C51 -79.1(3) . . . . ?
C1 N11 C52 C53 -67.8(3) . . . . ?
C59 N11 C52 C53 101.6(2) . . . . ?
C51 C52 C53 C54 -3.4(3) . . . . ?
N11 C52 C53 C54 175.95(19) . . . . ?
C52 C53 C54 C55 1.3(3) . . . . ?
C52 C53 C54 C56 -174.9(2) . . . . ?
C53 C54 C55 C50 0.5(3) . . . . ?
C56 C54 C55 C50 176.6(2) . . . . ?
C51 C50 C55 C54 -0.2(3) . . . . ?
C49 C50 C55 C54 178.0(2) . . . . ?
C55 C54 C56 C57B 152.2(6) . . . . ?
C53 C54 C56 C57B -31.7(6) . . . . ?
C55 C54 C56 C57A -139.5(2) . . . . ?
C53 C54 C56 C57A 36.6(3) . . . . ?
C55 C54 C56 C58A 43.0(3) . . . . ?
C53 C54 C56 C58A -140.9(3) . . . . ?
C55 C54 C56 C58B -37.4(5) . . . . ?
C53 C54 C56 C58B 138.7(4) . . . . ?
C58A C56 C57A C70A -5.5(4) . . . . ?
C54 C56 C57A C70A 176.8(3) . . . . ?
C57A C56 C58A C68A 5.0(4) . . . . ?
C54 C56 C58A C68A -177.4(3) . . . . ?
C54 C56 C57B C70B 176.8(7) . . . . ?
C58B C56 C57B C70B 6.3(12) . . . . ?
C57B C56 C58B C69B -6.2(11) . . . . ?
C54 C56 C58B C69B -178.1(7) . . . . ?
C1 N11 C59 C60 92.6(3) . . . . ?
C52 N11 C59 C60 -76.8(3) . . . . ?
C40 N12 C61 O61 -173.6(2) . . . . ?
C47 N12 C61 O61 -5.7(3) . . . . ?
C40 N12 C61 C62 10.6(3) . . . . ?
C47 N12 C61 C62 178.6(2) . . . . ?
O61 C61 C62 C63 -91.3(3) . . . . ?
N12 C61 C62 C63 84.6(2) . . . . ?
O61 C61 C62 C67 87.4(3) . . . . ?
N12 C61 C62 C67 -96.7(2) . . . . ?
C67 C62 C63 C64 -2.3(3) . . . . ?
C61 C62 C63 C64 176.49(18) . . . . ?
C62 C63 C64 C65 2.2(3) . . . . ?
C62 C63 C64 N9 -177.92(18) . . . . ?
C13 N9 C64 C63 -72.4(3) . . . . ?
C71 N9 C64 C63 85.5(2) . . . . ?
C13 N9 C64 C65 107.5(2) . . . . ?
C71 N9 C64 C65 -94.7(2) . . . . ?
C63 C64 C65 C66 1.3(3) . . . . ?
N9 C64 C65 C66 -178.57(19) . . . . ?
C64 C65 C66 C67 -4.7(3) . . . . ?
C64 C65 C66 C68 169.1(2) . . . . ?
C65 C66 C67 C62 4.6(3) . . . . ?
C68 C66 C67 C62 -169.2(2) . . . . ?
C63 C62 C67 C66 -1.1(3) . . . . ?
C61 C62 C67 C66 -179.87(19) . . . . ?
C67 C66 C68 C70B -149.8(7) . . . . ?
C65 C66 C68 C70B 36.5(7) . . . . ?
C67 C66 C68 C68A -39.2(4) . . . . ?
C65 C66 C68 C68A 147.1(3) . . . . ?
C67 C66 C68 C70A 140.7(3) . . . . ?
C65 C66 C68 C70A -33.0(3) . . . . ?
C67 C66 C68 C69B 39.6(5) . . . . ?
C65 C66 C68 C69B -134.0(4) . . . . ?
C56 C58A C68A C68 0.7(5) . . . . ?
C70A C68 C68A C58A -5.7(4) . . . . ?
C66 C68 C68A C58A 174.2(3) . . . . ?
C56 C57A C70A C68 0.3(5) . . . . ?
C68A C68 C70A C57A 5.2(4) . . . . ?
C66 C68 C70A C57A -174.7(3) . . . . ?
C56 C58B C69B C68 1.4(12) . . . . ?
C70B C68 C69B C58B 4.5(11) . . . . ?
C66 C68 C69B C58B 175.6(6) . . . . ?
C66 C68 C70B C57B -175.1(7) . . . . ?
C69B C68 C70B C57B -5.2(13) . . . . ?
C56 C57B C70B C68 -0.5(16) . . . . ?
C13 N9 C71 C72B -123.2(4) . . . . ?
C64 N9 C71 C72B 78.6(4) . . . . ?
C13 N9 C71 C72A 83.4(3) . . . . ?
C64 N9 C71 C72A -74.8(3) . . . . ?
C78 C73 C74 C75 0.0 . . . . ?
C79 C73 C74 C75 -175.2(10) . . . . ?
C73 C74 C75 C76 0.0 . . . . ?
C74 C75 C76 C77 0.0 . . . . ?
C75 C76 C77 C78 0.0 . . . . ?
C76 C77 C78 C73 0.0 . . . . ?
C74 C73 C78 C77 0.0 . . . . ?
C79 C73 C78 C77 175.0(10) . . . . ?
C85 C80 C81 C82 0.0 . . . . ?
C80 C81 C82 C83 0.0 . . . . ?
C80 C81 C82 C86 167.4(12) . . . . ?
C81 C82 C83 C84 0.0 . . . . ?
C86 C82 C83 C84 -166.4(13) . . . . ?
C82 C83 C84 C85 0.0 . . . . ?
C83 C84 C85 C80 0.0 . . . . ?
C81 C80 C85 C84 0.0 . . . . ?
C95 C89 C90 C91 -177.1(14) . . . . ?
C94 C89 C90 C91 0.0 . . . . ?
C89 C90 C91 C92 0.0 . . . . ?
C90 C91 C92 C93 0.0 . . . . ?
C91 C92 C93 C94 0.0 . . . . ?
C92 C93 C94 C89 0.0 . . . . ?
C95 C89 C94 C93 177.6(11) . . . . ?
C90 C89 C94 C93 0.0 . . . . ?
C101 C96 C97 C98 0.0 . . . . ?
C102 C96 C97 C98 -168(2) . . . . ?
C96 C97 C98 C99 0.0 . . . . ?
C97 C98 C99 C100 0.0 . . . . ?
C98 C99 C100 C101 0.0 . . . . ?
C99 C100 C101 C96 0.0 . . . . ?
C97 C96 C101 C100 0.0 . . . . ?
C102 C96 C101 C100 164(3) . . . . ?


#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.



#==============================================================================
#     End of CIF
#==============================================================================
_exptl_crystal_recrystallization_method 'Vapour deposition'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ysa166-02_dcm-nHex
_database_code_depnum_ccdc_archive 'CCDC 1952545'
loop_
_audit_author_name
_audit_author_address
'Misaki Okayasu'
;Toho University
Japan
;
_audit_update_record             
;
2019-09-10 deposited with the CCDC.	2019-10-22 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C45 H39 N3 O3'
_chemical_formula_moiety         'C45 H39 N3 O3'
_chemical_formula_weight         669.82
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
_space_group_IT_number           14
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 -1/2+X,-1/2-Y,-1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   9.47394(8)
_cell_length_b                   19.77494(10)
_cell_length_c                   19.02693(13)
_cell_angle_alpha                90.0000
_cell_angle_beta                 101.6839(8)
_cell_angle_gamma                90.0000
_cell_volume                     3490.77(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    23816
_cell_measurement_theta_min      3.23
_cell_measurement_theta_max      73.08
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.060
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1416.00
_exptl_absorpt_coefficient_mu    0.631
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.819
_exptl_absorpt_correction_T_max  0.963

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      93
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.811
_diffrn_reflns_number            45193
_diffrn_reflns_av_R_equivalents  0.0685
_diffrn_reflns_theta_max         68.249
_diffrn_reflns_theta_min         3.259
_diffrn_reflns_theta_full        67.687
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             6325
_reflns_number_gt                5691
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0367
_refine_ls_wR_factor_ref         0.0963
_refine_ls_wR_factor_gt          0.0935
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         6325
_refine_ls_number_parameters     460
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0424P)²+1.2085P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         0.16
_refine_diff_density_min         -0.21
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0311 0.0180
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0492 0.0322
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.30562(10) 0.54284(4) 0.47238(4) 0.0246(2) Uani 1 1 d . . . . .
O2 O 0.70764(10) 0.33539(4) 0.75708(5) 0.0292(2) Uani 1 1 d . . . . .
O3 O 0.99775(10) 0.63781(5) 0.60807(5) 0.0297(2) Uani 1 1 d . . . . .
N1 N 0.29517(11) 0.49176(5) 0.57879(5) 0.0191(2) Uani 1 1 d . . . . .
N2 N 0.83149(12) 0.43400(5) 0.76693(6) 0.0249(2) Uani 1 1 d . . . . .
N3 N 0.77317(11) 0.68248(5) 0.59750(5) 0.0218(2) Uani 1 1 d . . . . .
C1 C 0.62865(13) 0.66921(6) 0.60743(6) 0.0196(2) Uani 1 1 d . . . . .
C2 C 0.55449(13) 0.61547(6) 0.57003(6) 0.0197(2) Uani 1 1 d . . . . .
H2 H 0.5980 0.5894 0.5382 0.024 Uiso 1 1 calc R U . . .
C3 C 0.41665(13) 0.59999(6) 0.57930(6) 0.0183(2) Uani 1 1 d . . . . .
C4 C 0.35250(13) 0.63885(6) 0.62525(6) 0.0187(2) Uani 1 1 d . . . . .
H4 H 0.2572 0.6288 0.6306 0.022 Uiso 1 1 calc R U . . .
C5 C 0.42727(13) 0.69258(6) 0.66360(6) 0.0192(2) Uani 1 1 d . . . . .
C6 C 0.56600(13) 0.70794(6) 0.65387(6) 0.0199(2) Uani 1 1 d . . . . .
H6 H 0.6174 0.7448 0.6790 0.024 Uiso 1 1 calc R U . . .
C7 C 0.35936(14) 0.72928(6) 0.71666(6) 0.0203(3) Uani 1 1 d . . . . .
C8 C 0.21516(14) 0.74833(6) 0.69908(7) 0.0243(3) Uani 1 1 d . . . . .
H8 H 0.1613 0.7400 0.6521 0.029 Uiso 1 1 calc R U . . .
C9 C 0.14874(15) 0.77951(6) 0.74945(7) 0.0283(3) Uani 1 1 d . . . . .
H9 H 0.0506 0.7929 0.7367 0.034 Uiso 1 1 calc R U . . .
C10 C 0.22677(16) 0.79094(7) 0.81830(7) 0.0307(3) Uani 1 1 d . . . . .
H10 H 0.1817 0.8116 0.8531 0.037 Uiso 1 1 calc R U . . .
C11 C 0.36983(16) 0.77231(7) 0.83631(7) 0.0304(3) Uani 1 1 d . . . . .
H11 H 0.4230 0.7804 0.8835 0.036 Uiso 1 1 calc R U . . .
C12 C 0.43701(15) 0.74181(6) 0.78591(7) 0.0247(3) Uani 1 1 d . . . . .
H12 H 0.5358 0.7295 0.7987 0.030 Uiso 1 1 calc R U . . .
C13 C 0.33583(13) 0.54242(6) 0.53822(6) 0.0180(2) Uani 1 1 d . . . . .
C14 C 0.19836(13) 0.43771(6) 0.54474(6) 0.0205(3) Uani 1 1 d . . . . .
H14A H 0.2489 0.3937 0.5535 0.025 Uiso 1 1 calc R U . . .
H14B H 0.1747 0.4454 0.4922 0.025 Uiso 1 1 calc R U . . .
C15 C 0.05963(14) 0.43450(7) 0.57296(7) 0.0267(3) Uani 1 1 d . . . . .
H15A H -0.0011 0.3979 0.5488 0.032 Uiso 1 1 calc R U . . .
H15B H 0.0824 0.4260 0.6248 0.032 Uiso 1 1 calc R U . . .
H15C H 0.0081 0.4776 0.5635 0.032 Uiso 1 1 calc R U . . .
C16 C 0.36746(13) 0.48135(6) 0.65244(6) 0.0189(2) Uani 1 1 d . . . . .
C17 C 0.49993(13) 0.44832(6) 0.66604(6) 0.0201(3) Uani 1 1 d . . . . .
H17 H 0.5429 0.4341 0.6275 0.024 Uiso 1 1 calc R U . . .
C18 C 0.56867(14) 0.43643(6) 0.73690(6) 0.0202(3) Uani 1 1 d . . . . .
C19 C 0.50557(14) 0.45849(6) 0.79289(6) 0.0221(3) Uani 1 1 d . . . . .
H19 H 0.5529 0.4500 0.8410 0.027 Uiso 1 1 calc R U . . .
C20 C 0.37427(14) 0.49284(6) 0.77959(6) 0.0205(3) Uani 1 1 d . . . . .
C21 C 0.30412(14) 0.50277(6) 0.70818(6) 0.0201(3) Uani 1 1 d . . . . .
H21 H 0.2126 0.5243 0.6979 0.024 Uiso 1 1 calc R U . . .
C22 C 0.31139(14) 0.52019(6) 0.83931(6) 0.0231(3) Uani 1 1 d . . . . .
C23 C 0.32708(18) 0.48623(7) 0.90455(7) 0.0352(3) Uani 1 1 d . . . . .
H23 H 0.3806 0.4453 0.9117 0.042 Uiso 1 1 calc R U . . .
C24 C 0.2651(2) 0.51178(8) 0.95921(8) 0.0453(4) Uani 1 1 d . . . . .
H24 H 0.2760 0.4879 1.0033 0.054 Uiso 1 1 calc R U . . .
C25 C 0.18789(18) 0.57128(8) 0.95021(8) 0.0402(4) Uani 1 1 d . . . . .
H25 H 0.1441 0.5879 0.9875 0.048 Uiso 1 1 calc R U . . .
C26 C 0.17475(16) 0.60654(8) 0.88646(8) 0.0343(3) Uani 1 1 d . . . . .
H26 H 0.1239 0.6482 0.8804 0.041 Uiso 1 1 calc R U . . .
C27 C 0.23549(15) 0.58127(7) 0.83129(7) 0.0278(3) Uani 1 1 d . . . . .
H27 H 0.2254 0.6058 0.7876 0.033 Uiso 1 1 calc R U . . .
C28 C 0.70831(14) 0.39764(6) 0.75410(6) 0.0217(3) Uani 1 1 d . . . . .
C29 C 0.97118(15) 0.39894(7) 0.78683(8) 0.0329(3) Uani 1 1 d . . . . .
H29A H 1.0463 0.4262 0.7707 0.039 Uiso 1 1 calc R U . . .
H29B H 0.9650 0.3548 0.7618 0.039 Uiso 1 1 calc R U . . .
C30 C 1.01463(18) 0.38741(8) 0.86671(9) 0.0448(4) Uani 1 1 d . . . . .
H30A H 1.1078 0.3641 0.8775 0.054 Uiso 1 1 calc R U . . .
H30B H 1.0228 0.4310 0.8917 0.054 Uiso 1 1 calc R U . . .
H30C H 0.9415 0.3596 0.8828 0.054 Uiso 1 1 calc R U . . .
C31 C 0.83376(13) 0.50683(6) 0.76248(7) 0.0230(3) Uani 1 1 d . . . . .
C32 C 0.85841(13) 0.53675(6) 0.70004(7) 0.0226(3) Uani 1 1 d . . . . .
H32 H 0.8727 0.5098 0.6608 0.027 Uiso 1 1 calc R U . . .
C33 C 0.86169(13) 0.60695(6) 0.69615(6) 0.0207(3) Uani 1 1 d . . . . .
C34 C 0.84113(13) 0.64628(6) 0.75410(6) 0.0208(3) Uani 1 1 d . . . . .
H34 H 0.8446 0.6942 0.7509 0.025 Uiso 1 1 calc R U . . .
C35 C 0.81564(13) 0.61639(6) 0.81665(6) 0.0217(3) Uani 1 1 d . . . . .
C36 C 0.81410(14) 0.54567(6) 0.82037(7) 0.0231(3) Uani 1 1 d . . . . .
H36 H 0.7995 0.5241 0.8629 0.028 Uiso 1 1 calc R U . . .
C37 C 0.78440(15) 0.65891(6) 0.87608(6) 0.0248(3) Uani 1 1 d . . . . .
C38 C 0.84591(16) 0.72293(7) 0.89028(7) 0.0317(3) Uani 1 1 d . . . . .
H38 H 0.9138 0.7387 0.8635 0.038 Uiso 1 1 calc R U . . .
C39 C 0.80894(18) 0.76388(8) 0.94310(8) 0.0405(4) Uani 1 1 d . . . . .
H39 H 0.8509 0.8075 0.9519 0.049 Uiso 1 1 calc R U . . .
C40 C 0.71124(19) 0.74136(8) 0.98296(8) 0.0430(4) Uani 1 1 d . . . . .
H40 H 0.6866 0.7692 1.0194 0.052 Uiso 1 1 calc R U . . .
C41 C 0.6499(2) 0.67817(8) 0.96945(8) 0.0429(4) Uani 1 1 d . . . . .
H41 H 0.5833 0.6624 0.9970 0.051 Uiso 1 1 calc R U . . .
C42 C 0.68470(17) 0.63743(7) 0.91594(7) 0.0334(3) Uani 1 1 d . . . . .
H42 H 0.6400 0.5945 0.9065 0.040 Uiso 1 1 calc R U . . .
C43 C 0.88454(13) 0.64233(6) 0.62967(6) 0.0213(3) Uani 1 1 d . . . . .
C44 C 0.79248(15) 0.72853(7) 0.53925(7) 0.0288(3) Uani 1 1 d . . . . .
H44A H 0.6995 0.7337 0.5049 0.035 Uiso 1 1 calc R U . . .
H44B H 0.8627 0.7086 0.5131 0.035 Uiso 1 1 calc R U . . .
C45 C 0.84538(18) 0.79707(7) 0.56793(8) 0.0364(3) Uani 1 1 d . . . . .
H45A H 0.8571 0.8264 0.5280 0.044 Uiso 1 1 calc R U . . .
H45B H 0.7752 0.8172 0.5931 0.044 Uiso 1 1 calc R U . . .
H45C H 0.9383 0.7921 0.6013 0.044 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.2 (Rigaku, 2016)'
_computing_molecular_graphics    'CrystalStructure 4.2.2'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C13 1.2273(14) . ?
O2 C28 1.2325(15) . ?
O3 C43 1.2270(15) . ?
N1 C13 1.3667(15) . ?
N1 C16 1.4444(15) . ?
N1 C14 1.4706(15) . ?
N2 C28 1.3502(17) . ?
N2 C31 1.4430(15) . ?
N2 C29 1.4739(17) . ?
N3 C43 1.3625(17) . ?
N3 C1 1.4436(15) . ?
N3 C44 1.4741(15) . ?
C1 C2 1.3882(17) . ?
C1 C6 1.3900(16) . ?
C2 C3 1.3870(17) . ?
C2 H2 0.9500 . ?
C3 C4 1.3926(16) . ?
C3 C13 1.5003(16) . ?
C4 C5 1.3979(17) . ?
C4 H4 0.9500 . ?
C5 C6 1.3973(17) . ?
C5 C7 1.4909(16) . ?
C6 H6 0.9500 . ?
C7 C8 1.3911(18) . ?
C7 C12 1.3951(18) . ?
C8 C9 1.3925(17) . ?
C8 H8 0.9500 . ?
C9 C10 1.386(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.379(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.3912(18) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C14 C15 1.5184(17) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C21 1.3864(16) . ?
C16 C17 1.3918(18) . ?
C17 C18 1.3935(17) . ?
C17 H17 0.9500 . ?
C18 C19 1.3929(17) . ?
C18 C28 1.5067(18) . ?
C19 C20 1.3948(18) . ?
C19 H19 0.9500 . ?
C20 C21 1.4003(17) . ?
C20 C22 1.4875(16) . ?
C21 H21 0.9500 . ?
C22 C23 1.3925(18) . ?
C22 C27 1.3981(19) . ?
C23 C24 1.389(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.377(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.383(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.3883(18) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C29 C30 1.509(2) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C36 1.3859(17) . ?
C31 C32 1.3887(18) . ?
C32 C33 1.3909(17) . ?
C32 H32 0.9500 . ?
C33 C34 1.3949(16) . ?
C33 C43 1.4993(17) . ?
C34 C35 1.3930(17) . ?
C34 H34 0.9500 . ?
C35 C36 1.4005(17) . ?
C35 C37 1.4861(17) . ?
C36 H36 0.9500 . ?
C37 C42 1.3921(19) . ?
C37 C38 1.3971(19) . ?
C38 C39 1.3896(19) . ?
C38 H38 0.9500 . ?
C39 C40 1.384(2) . ?
C39 H39 0.9500 . ?
C40 C41 1.380(2) . ?
C40 H40 0.9500 . ?
C41 C42 1.389(2) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C44 C45 1.508(2) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C13 N1 C16 121.33(10) . . ?
C13 N1 C14 120.39(9) . . ?
C16 N1 C14 117.04(9) . . ?
C28 N2 C31 122.92(10) . . ?
C28 N2 C29 119.62(10) . . ?
C31 N2 C29 117.46(10) . . ?
C43 N3 C1 120.27(10) . . ?
C43 N3 C44 119.66(10) . . ?
C1 N3 C44 118.43(10) . . ?
C2 C1 C6 120.72(11) . . ?
C2 C1 N3 117.84(10) . . ?
C6 C1 N3 121.43(11) . . ?
C3 C2 C1 119.71(11) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
C2 C3 C4 119.99(11) . . ?
C2 C3 C13 119.71(10) . . ?
C4 C3 C13 120.28(11) . . ?
C3 C4 C5 120.51(11) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C6 C5 C4 119.14(10) . . ?
C6 C5 C7 122.03(11) . . ?
C4 C5 C7 118.74(11) . . ?
C1 C6 C5 119.91(11) . . ?
C1 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C8 C7 C12 118.91(11) . . ?
C8 C7 C5 120.43(11) . . ?
C12 C7 C5 120.58(11) . . ?
C7 C8 C9 120.87(12) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 H8 119.6 . . ?
C10 C9 C8 119.59(13) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
C11 C10 C9 120.02(12) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C11 C12 120.55(13) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C11 C12 C7 120.05(13) . . ?
C11 C12 H12 120.0 . . ?
C7 C12 H12 120.0 . . ?
O1 C13 N1 123.18(11) . . ?
O1 C13 C3 121.04(10) . . ?
N1 C13 C3 115.75(10) . . ?
N1 C14 C15 112.45(10) . . ?
N1 C14 H14A 109.1 . . ?
C15 C14 H14A 109.1 . . ?
N1 C14 H14B 109.1 . . ?
C15 C14 H14B 109.1 . . ?
H14A C14 H14B 107.8 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C21 C16 C17 120.98(11) . . ?
C21 C16 N1 120.33(11) . . ?
C17 C16 N1 118.68(10) . . ?
C16 C17 C18 119.10(11) . . ?
C16 C17 H17 120.5 . . ?
C18 C17 H17 120.5 . . ?
C19 C18 C17 119.88(11) . . ?
C19 C18 C28 119.16(11) . . ?
C17 C18 C28 120.92(10) . . ?
C18 C19 C20 121.26(11) . . ?
C18 C19 H19 119.4 . . ?
C20 C19 H19 119.4 . . ?
C19 C20 C21 118.35(11) . . ?
C19 C20 C22 121.26(11) . . ?
C21 C20 C22 120.36(11) . . ?
C16 C21 C20 120.37(12) . . ?
C16 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C23 C22 C27 118.27(12) . . ?
C23 C22 C20 121.24(12) . . ?
C27 C22 C20 120.49(11) . . ?
C24 C23 C22 120.46(14) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C25 C24 C23 120.79(14) . . ?
C25 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
C24 C25 C26 119.42(13) . . ?
C24 C25 H25 120.3 . . ?
C26 C25 H25 120.3 . . ?
C25 C26 C27 120.28(14) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
C26 C27 C22 120.75(13) . . ?
C26 C27 H27 119.6 . . ?
C22 C27 H27 119.6 . . ?
O2 C28 N2 122.41(12) . . ?
O2 C28 C18 120.40(11) . . ?
N2 C28 C18 117.19(10) . . ?
N2 C29 C30 112.17(12) . . ?
N2 C29 H29A 109.2 . . ?
C30 C29 H29A 109.2 . . ?
N2 C29 H29B 109.2 . . ?
C30 C29 H29B 109.2 . . ?
H29A C29 H29B 107.9 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C36 C31 C32 121.10(11) . . ?
C36 C31 N2 120.04(11) . . ?
C32 C31 N2 118.85(11) . . ?
C31 C32 C33 118.70(11) . . ?
C31 C32 H32 120.6 . . ?
C33 C32 H32 120.6 . . ?
C32 C33 C34 120.42(11) . . ?
C32 C33 C43 121.29(11) . . ?
C34 C33 C43 118.29(10) . . ?
C35 C34 C33 120.99(11) . . ?
C35 C34 H34 119.5 . . ?
C33 C34 H34 119.5 . . ?
C34 C35 C36 118.18(11) . . ?
C34 C35 C37 120.37(11) . . ?
C36 C35 C37 121.39(11) . . ?
C31 C36 C35 120.59(11) . . ?
C31 C36 H36 119.7 . . ?
C35 C36 H36 119.7 . . ?
C42 C37 C38 118.26(12) . . ?
C42 C37 C35 120.24(12) . . ?
C38 C37 C35 121.36(12) . . ?
C39 C38 C37 120.77(14) . . ?
C39 C38 H38 119.6 . . ?
C37 C38 H38 119.6 . . ?
C40 C39 C38 120.23(14) . . ?
C40 C39 H39 119.9 . . ?
C38 C39 H39 119.9 . . ?
C41 C40 C39 119.51(13) . . ?
C41 C40 H40 120.2 . . ?
C39 C40 H40 120.2 . . ?
C40 C41 C42 120.51(14) . . ?
C40 C41 H41 119.7 . . ?
C42 C41 H41 119.7 . . ?
C41 C42 C37 120.69(14) . . ?
C41 C42 H42 119.7 . . ?
C37 C42 H42 119.7 . . ?
O3 C43 N3 122.82(11) . . ?
O3 C43 C33 122.27(12) . . ?
N3 C43 C33 114.83(10) . . ?
N3 C44 C45 111.46(11) . . ?
N3 C44 H44A 109.3 . . ?
C45 C44 H44A 109.3 . . ?
N3 C44 H44B 109.3 . . ?
C45 C44 H44B 109.3 . . ?
H44A C44 H44B 108.0 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C43 N3 C1 C2 -75.93(14) . . . . ?
C44 N3 C1 C2 89.42(13) . . . . ?
C43 N3 C1 C6 102.87(13) . . . . ?
C44 N3 C1 C6 -91.78(14) . . . . ?
C6 C1 C2 C3 -0.31(18) . . . . ?
N3 C1 C2 C3 178.50(10) . . . . ?
C1 C2 C3 C4 0.85(17) . . . . ?
C1 C2 C3 C13 179.28(10) . . . . ?
C2 C3 C4 C5 -1.52(17) . . . . ?
C13 C3 C4 C5 -179.94(10) . . . . ?
C3 C4 C5 C6 1.63(17) . . . . ?
C3 C4 C5 C7 -175.04(10) . . . . ?
C2 C1 C6 C5 0.43(18) . . . . ?
N3 C1 C6 C5 -178.34(10) . . . . ?
C4 C5 C6 C1 -1.08(17) . . . . ?
C7 C5 C6 C1 175.48(11) . . . . ?
C6 C5 C7 C8 138.20(12) . . . . ?
C4 C5 C7 C8 -45.23(16) . . . . ?
C6 C5 C7 C12 -45.29(16) . . . . ?
C4 C5 C7 C12 131.28(12) . . . . ?
C12 C7 C8 C9 0.10(18) . . . . ?
C5 C7 C8 C9 176.67(11) . . . . ?
C7 C8 C9 C10 -0.84(19) . . . . ?
C8 C9 C10 C11 0.9(2) . . . . ?
C9 C10 C11 C12 -0.2(2) . . . . ?
C10 C11 C12 C7 -0.54(19) . . . . ?
C8 C7 C12 C11 0.59(18) . . . . ?
C5 C7 C12 C11 -175.98(11) . . . . ?
C16 N1 C13 O1 160.39(11) . . . . ?
C14 N1 C13 O1 -6.48(17) . . . . ?
C16 N1 C13 C3 -21.73(15) . . . . ?
C14 N1 C13 C3 171.40(10) . . . . ?
C2 C3 C13 O1 -61.43(16) . . . . ?
C4 C3 C13 O1 116.99(13) . . . . ?
C2 C3 C13 N1 120.64(12) . . . . ?
C4 C3 C13 N1 -60.94(15) . . . . ?
C13 N1 C14 C15 -120.14(12) . . . . ?
C16 N1 C14 C15 72.44(13) . . . . ?
C13 N1 C16 C21 102.59(13) . . . . ?
C14 N1 C16 C21 -90.11(13) . . . . ?
C13 N1 C16 C17 -78.67(14) . . . . ?
C14 N1 C16 C17 88.62(13) . . . . ?
C21 C16 C17 C18 0.43(17) . . . . ?
N1 C16 C17 C18 -178.30(10) . . . . ?
C16 C17 C18 C19 -0.99(17) . . . . ?
C16 C17 C18 C28 176.75(10) . . . . ?
C17 C18 C19 C20 -0.33(17) . . . . ?
C28 C18 C19 C20 -178.11(11) . . . . ?
C18 C19 C20 C21 2.17(17) . . . . ?
C18 C19 C20 C22 -176.11(11) . . . . ?
C17 C16 C21 C20 1.45(17) . . . . ?
N1 C16 C21 C20 -179.84(10) . . . . ?
C19 C20 C21 C16 -2.72(17) . . . . ?
C22 C20 C21 C16 175.58(11) . . . . ?
C19 C20 C22 C23 -35.37(18) . . . . ?
C21 C20 C22 C23 146.39(13) . . . . ?
C19 C20 C22 C27 144.19(13) . . . . ?
C21 C20 C22 C27 -34.05(17) . . . . ?
C27 C22 C23 C24 1.8(2) . . . . ?
C20 C22 C23 C24 -178.65(14) . . . . ?
C22 C23 C24 C25 -0.4(3) . . . . ?
C23 C24 C25 C26 -1.3(3) . . . . ?
C24 C25 C26 C27 1.7(2) . . . . ?
C25 C26 C27 C22 -0.4(2) . . . . ?
C23 C22 C27 C26 -1.4(2) . . . . ?
C20 C22 C27 C26 179.04(12) . . . . ?
C31 N2 C28 O2 178.98(11) . . . . ?
C29 N2 C28 O2 -1.36(18) . . . . ?
C31 N2 C28 C18 -2.06(17) . . . . ?
C29 N2 C28 C18 177.60(11) . . . . ?
C19 C18 C28 O2 91.83(14) . . . . ?
C17 C18 C28 O2 -85.93(15) . . . . ?
C19 C18 C28 N2 -87.15(14) . . . . ?
C17 C18 C28 N2 95.09(14) . . . . ?
C28 N2 C29 C30 -87.48(15) . . . . ?
C31 N2 C29 C30 92.20(14) . . . . ?
C28 N2 C31 C36 83.40(16) . . . . ?
C29 N2 C31 C36 -96.27(14) . . . . ?
C28 N2 C31 C32 -97.73(15) . . . . ?
C29 N2 C31 C32 82.60(15) . . . . ?
C36 C31 C32 C33 -0.63(19) . . . . ?
N2 C31 C32 C33 -179.49(11) . . . . ?
C31 C32 C33 C34 0.25(19) . . . . ?
C31 C32 C33 C43 -178.63(11) . . . . ?
C32 C33 C34 C35 -0.60(19) . . . . ?
C43 C33 C34 C35 178.32(11) . . . . ?
C33 C34 C35 C36 1.27(19) . . . . ?
C33 C34 C35 C37 -175.97(12) . . . . ?
C32 C31 C36 C35 1.35(19) . . . . ?
N2 C31 C36 C35 -179.81(12) . . . . ?
C34 C35 C36 C31 -1.64(19) . . . . ?
C37 C35 C36 C31 175.57(12) . . . . ?
C34 C35 C37 C42 142.90(13) . . . . ?
C36 C35 C37 C42 -34.25(19) . . . . ?
C34 C35 C37 C38 -32.69(19) . . . . ?
C36 C35 C37 C38 150.16(13) . . . . ?
C42 C37 C38 C39 0.3(2) . . . . ?
C35 C37 C38 C39 176.00(13) . . . . ?
C37 C38 C39 C40 0.6(2) . . . . ?
C38 C39 C40 C41 -0.5(2) . . . . ?
C39 C40 C41 C42 -0.5(2) . . . . ?
C40 C41 C42 C37 1.4(2) . . . . ?
C38 C37 C42 C41 -1.3(2) . . . . ?
C35 C37 C42 C41 -177.06(13) . . . . ?
C1 N3 C43 O3 158.20(11) . . . . ?
C44 N3 C43 O3 -6.97(17) . . . . ?
C1 N3 C43 C33 -25.11(15) . . . . ?
C44 N3 C43 C33 169.72(10) . . . . ?
C32 C33 C43 O3 -65.32(17) . . . . ?
C34 C33 C43 O3 115.77(13) . . . . ?
C32 C33 C43 N3 117.97(13) . . . . ?
C34 C33 C43 N3 -60.94(15) . . . . ?
C43 N3 C44 C45 -90.68(14) . . . . ?
C1 N3 C44 C45 103.87(13) . . . . ?

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.


